N-methylpentan-2-imine oxide

C6H13NO — CID 163740148

IUPACN-methylpentan-2-imine oxide
SMILESCCC/C(C)=[N+](\C)[O-]
InChIInChI=1S/C6H13NO/c1-4-5-6(2)7(3)8/h4-5H2,1-3H3/b7-6+
InChIKeyLHASHARGZRDIAG-VOTSOKGWSA-N
MW115.18 g/mol
LogP1.39
Rot. Bonds2

About N-methylpentan-2-imine oxide

N-methylpentan-2-imine oxide (PubChem CID 163740148) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is N-methylpentan-2-imine oxide.

Molecular Properties

Compound NameN-methylpentan-2-imine oxide
PubChem CID163740148
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC NameN-methylpentan-2-imine oxide
SMILESCCC/C(C)=[N+](\C)[O-]
InChIInChI=1S/C6H13NO/c1-4-5-6(2)7(3)8/h4-5H2,1-3H3/b7-6+
InChIKeyLHASHARGZRDIAG-VOTSOKGWSA-N
XLogP1.39
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylpentan-2-imine oxide?
The IUPAC name of N-methylpentan-2-imine oxide (CID 163740148) is N-methylpentan-2-imine oxide.
What is the SMILES notation for N-methylpentan-2-imine oxide?
The canonical SMILES for N-methylpentan-2-imine oxide is CCC/C(C)=[N+](\C)[O-].
What is the InChIKey of N-methylpentan-2-imine oxide?
The InChIKey is LHASHARGZRDIAG-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13NO/c1-4-5-6(2)7(3)8/h4-5H2,1-3H3/b7-6+.
What are the key properties of N-methylpentan-2-imine oxide?
N-methylpentan-2-imine oxide has a molecular weight of 115.18 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylpentan-2-imine oxide is sourced from PubChem (CID 163740148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).